CID 13670201

Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)-, methyl ester

Structural Information

Molecular Formula
C13H19N3O2S
SMILES
CN(C)N(CCC(=O)OC)C(=S)NC1=CC=CC=C1
InChI
InChI=1S/C13H19N3O2S/c1-15(2)16(10-9-12(17)18-3)13(19)14-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,14,19)
InChIKey
FLZQMHSVHGKKMF-UHFFFAOYSA-N
Compound name
methyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.1198 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12708 167.0
[M+Na]+ 304.10902 170.3
[M-H]- 280.11252 172.6
[M+NH4]+ 299.15362 183.3
[M+K]+ 320.08296 169.8
[M+H-H2O]+ 264.11706 158.5
[M+HCOO]- 326.11800 187.3
[M+CH3COO]- 340.13365 210.8
[M+Na-2H]- 302.09447 167.6
[M]+ 281.11925 170.5
[M]- 281.12035 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe